N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide

C13H26N2OS — CID 106975806

IUPACN-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide
SMILESCCCC1(C(=O)NCCCCSC)CCCN1
InChIInChI=1S/C13H26N2OS/c1-3-7-13(8-6-10-15-13)12(16)14-9-4-5-11-17-2/h15H,3-11H2,1-2H3,(H,14,16)
InChIKeyHCFIZEQFYMMNCZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.17
Rot. Bonds8

About N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide

N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide (PubChem CID 106975806) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide
PubChem CID106975806
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide
SMILESCCCC1(C(=O)NCCCCSC)CCCN1
InChIInChI=1S/C13H26N2OS/c1-3-7-13(8-6-10-15-13)12(16)14-9-4-5-11-17-2/h15H,3-11H2,1-2H3,(H,14,16)
InChIKeyHCFIZEQFYMMNCZ-UHFFFAOYSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
H-D-Thz-Leu-Gly-NH2
CID 90675113
H-Ile-Ile-aMePro-Leu-Met-NH2
CID 44454261
H-Thz-Leu-Gly-NH2
CID 73356022
(2S)-N-(2-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 91660808
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103822109
2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 104859375
2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 106428326
N-methyl-2-propylpyrrolidine-2-carboxamide
CID 106973961
N-(2-ethyl-2-methylsulfanylbutyl)-4,4-difluoropyrrolidine-2-carboxamide
CID 120350617
2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120364268
(2R,4S)-4-fluoro-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-2-carboxamide
CID 120469747

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide (CID 106975806) is N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide is CCCC1(C(=O)NCCCCSC)CCCN1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide?
The InChIKey is HCFIZEQFYMMNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-3-7-13(8-6-10-15-13)12(16)14-9-4-5-11-17-2/h15H,3-11H2,1-2H3,(H,14,16).
What are the key properties of N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide?
N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide has a molecular weight of 258.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-2-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 106975806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).